(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid

C21H27NO4 — CID 122037531

IUPAC(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CC(C)N[C@@H](Cc2ccccc2)C(=O)O)c(C)c1OC
InChIInChI=1S/C21H27NO4/c1-14(12-17-10-11-19(25-3)20(26-4)15(17)2)22-18(21(23)24)13-16-8-6-5-7-9-16/h5-11,14,18,22H,12-13H2,1-4H3,(H,23,24)/t14?,18-/m0/s1
InChIKeyYUFUDHYXDOLPQH-IBYPIGCZSA-N
MW357.45 g/mol
LogP3.23
Rot. Bonds9

About (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid

(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid (PubChem CID 122037531) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid
PubChem CID122037531
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CC(C)N[C@@H](Cc2ccccc2)C(=O)O)c(C)c1OC
InChIInChI=1S/C21H27NO4/c1-14(12-17-10-11-19(25-3)20(26-4)15(17)2)22-18(21(23)24)13-16-8-6-5-7-9-16/h5-11,14,18,22H,12-13H2,1-4H3,(H,23,24)/t14?,18-/m0/s1
InChIKeyYUFUDHYXDOLPQH-IBYPIGCZSA-N
XLogP3.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 142639824
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
(2R)-2-[(1-methoxy-3-phenylpropan-2-yl)amino]-3-phenylpropanoic acid
CID 122037947
1-benzyl-3-[(4-methoxy-2,3-dimethylphenyl)methyl]urea
CID 110775172
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid (CID 122037531) is (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid is COc1ccc(CC(C)N[C@@H](Cc2ccccc2)C(=O)O)c(C)c1OC.
What is the InChIKey of (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid?
The InChIKey is YUFUDHYXDOLPQH-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14(12-17-10-11-19(25-3)20(26-4)15(17)2)22-18(21(23)24)13-16-8-6-5-7-9-16/h5-11,14,18,22H,12-13H2,1-4H3,(H,23,24)/t14?,18-/m0/s1.
What are the key properties of (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid?
(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).